In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGL02019F1V
Common Name	DG(15:1(9Z)/0:0/13:0)
Systematic Name	1-(9Z-pentadecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	DG(28:1); DG(13:0_15:1)
Exact Mass	510.4284 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C31H58O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	RIHGNWXQPCSOAD-ODBFWJDHSA-N
InChI	InChI=1S/C31H58O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(34)36-28-29(32)27-35- 30(33)25-23-21-19-17-14-12-10-8-6-4-2/h11,13,29,32H,3-10,12,14-28H2,1-2H3/b13-11 -/t29-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(O)COC(CCCCCCC/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)